NMPC 1176-Kaempferol-3-O-β-D-glucopyranoside (25203515)
  -OEChem-12162301593D

 51 54  0     1  0  0  0  0  0999 V2000
   -2.0900   -0.2875   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -0.7723    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -3.8088    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -2.3474   -1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -3.4918    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    0.9980   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    1.5079   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -2.3768    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -2.6803    0.3606 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6210    0.9854   -1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    4.7619    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -2.9705   -0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8792   -1.8300   -0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0911   -2.4369    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9204   -0.7566   -1.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2501   -1.3105    0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6712    0.4464   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.2809    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.9911    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -1.2096    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.6515    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.6841   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    1.9792    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -1.4444    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.2363   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    2.3027    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    2.5909   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.8897   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    0.4481   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.2378    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    3.5261   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    3.8494    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -3.6017   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -1.4091   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -2.0937    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -1.1582   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -1.7179   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    0.1643   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    1.2157   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -3.2813    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -2.7225   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -3.8066    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.7730   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    2.2781   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.8427    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    2.3466   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -1.4873   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.4868    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    3.9937   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127    0.3019   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    5.0816   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 29  1  0  0  0  0
 10 50  1  0  0  0  0
 11 32  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25203515

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
42
30
23
7
3
40
21
36
19
27
10
11
43
17
28
39
8
34
16
37
12
22
35
4
2
29
32
15
38
24
41
14
25
9
20
31
26
13
6
5
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.09
19 0.05
2 -0.36
20 0.47
21 0.09
22 0.08
23 0.03
24 -0.17
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.83

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
6 1 12 13 14 15 16 rings
6 21 22 24 25 28 29 rings
6 23 26 27 30 31 32 rings
6 7 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0180933B00000001

> <PUBCHEM_MMFF94_ENERGY>
110.8547

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18117862069511513636
1100329 8 17834110840994784514
11115154 58 18200867500679364103
11578080 2 17631999914762051296
12035759 4 18260541182830159656
12788726 201 18270674273475648689
13540713 5 18188213105386021842
13631057 29 18341332279748843292
13911987 19 17469341673885725372
140371 6 18190471639323344040
14068700 686 18270683181871440276
14114206 34 18195779956876937109
14251740 79 18338793403756383013
14251757 5 18412258411622778757
14363568 33 17760376882434373755
14790565 3 18049163263493473761
14866123 147 18268148656638529763
14931854 50 18261942020831894599
15082195 135 18115034116941495380
16752209 62 18269543958126141512
17138139 8 17696711564705303373
17909252 39 18342174522661424642
21049683 271 17756158034696334047
21120745 212 18270133403606990617
221357 26 18264201594621047319
23536364 44 18409166653354903127
23558518 356 18334306340201488608
23559900 14 18047182235417993380
25147074 1 18189895323658323890
283562 15 18336271244858262160
3027735 51 18200877262233069207
38695281 34 17690000029074183472
46194498 28 17318729445451430295
469060 322 15719693016598264521
5171179 24 17916860343662445280
7164475 11 18411981339214367126

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
10.65
5.23
1.46
13.33
2.3
-0.13
-3.58
-5.47
-7.33
1.57
-0.96
0.15
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1309.831

> <PUBCHEM_SHAPE_VOLUME>
315.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
